Computational prediction of ferromagnetic AT6X6 kagome compounds

TL;DR

This study systematically investigates the stability and magnetic properties of 312 kagome AT6X6 compounds using density functional theory, identifying new stable ferromagnetic candidates with topological metallic features.

Contribution

It provides a comprehensive high-throughput computational screening of kagome compounds, predicting new stable ferromagnetic materials with potential for magneto-transport phenomena.

Findings

Many previously reported structures are confirmed stable.

Fe-based systems tend to be antiferromagnetic, Mn-based show mixed magnetic states.

New ferromagnetic kagome systems exhibit topological metallic features.

Abstract

We present a systematic high-throughput density-functional-theory investigation of the structural and magnetic stability of 312 substitutional compounds in the magnetic kagome AT6X6 family. Our screening confirms the stability of many previously reported structures and predicts several additional stable candidates. Within collinear spin configurations, we find that Fe-based systems predominantly adopt antiferromagnetic ground states, whereas Mn-based analogues exhibit a more balanced distribution between ferromagnetic and antiferromagnetic order. For compounds exhibiting several nearly degenerate collinear configurations, we analyze the nature of their magnetic ground states, assess the possible emergence of non-collinear order, and discuss the limitations and uncertainties inherent to standard density-functional approaches. Our electronic-structure analysis further reveals that newly predicted ferromagnetic kagome systems display characteristic features of topological metals, with rich magnetic configurations that can be tuned by chemical substitution. Overall, these ferromagnetic kagome compounds constitute a broad and still largely unexplored materials platform for the emergence of exciting magneto-transport phenomena.